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Pr5Ho3Hg2

Alexandria ALEX

Alex-ID: agm003345166 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Pr5Ho3Hg2
Alex-ID
agm003345166
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
642.94
ų
晶胞参数 a
7.0650
Å
晶胞参数 b
11.8073
Å
晶胞参数 c
11.8073
Å
α 角
43.59
°
β 角
72.59
°
γ 角
72.59
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5Ho3Hg2
Pr
10.00 · 50.0%
Ho
6.00 · 30.0%
Hg
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1558
eV/atom
形成能
-0.0437
eV/atom
校正后总能量
-77.6290
eV
原始总能量
-77.6290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
23.3429
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C5_69_spg72

分解产物

Pr2Hg Ho2Hg Pr

计算时间

2022-02-02 13:16:40.687957

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003345166).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003345166
data_agm003345166
_cell_length_a     7.06497
_cell_length_b     11.80731
_cell_length_c     11.80731
_cell_angle_alpha  43.59414
_cell_angle_beta   72.59181
_cell_angle_gamma  72.59179
_cell_volume       642.94273
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.75000 0.50000 0.50000 1.00000
  Pr3 Pr 0.41801 0.83199 0.83199 1.00000
  Pr4 Pr 0.08199 0.16801 0.16801 1.00000
  Pr5 Pr 0.58199 0.16801 0.16801 1.00000
  Pr6 Pr 0.91801 0.83199 0.83199 1.00000
  Pr7 Pr 0.20879 0.45960 0.12281 1.00000
  Pr8 Pr 0.79121 0.54040 0.87719 1.00000
  Pr9 Pr 0.70879 0.12281 0.45960 1.00000
  Pr10 Pr 0.29121 0.87719 0.54040 1.00000
  Ho1 Ho 0.25000 0.00000 0.00000 1.00000
  Ho2 Ho 0.75000 0.00000 0.00000 1.00000
  Ho3 Ho 0.37818 0.43157 0.81208 1.00000
  Ho4 Ho 0.62182 0.56843 0.18792 1.00000
  Ho5 Ho 0.87818 0.81208 0.43157 1.00000
  Ho6 Ho 0.12182 0.18792 0.56843 1.00000
  Hg1 Hg 0.06469 0.69371 0.17690 1.00000
  Hg2 Hg 0.93531 0.30629 0.82310 1.00000
  Hg3 Hg 0.56469 0.17690 0.69371 1.00000
  Hg4 Hg 0.43531 0.82310 0.30629 1.00000
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